Molecule card · MolClass #43492

24828384

24828384: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24828384Mitochondrial Fusion · compound_name
MolClass ID: 43492
InChIKey: NPQPLPUGQOHVJS-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(=O)Nc2cc(ccc2n3cncn3)C(F)(F)F
Standard InChI: InChI=1S/C19H17F3N4O4/c1-28-15-6-11(7-16(29-2)17(15)30-3)18(27)25-13-8-12(19(20,21)22)4-5-14(13)26-10-23-9-24-26/h4-10H,1-3H3,(H,25,27)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2N[CH]c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14744372#41723
14743865#43063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.679; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24828384